Name: Anemoside A3-methyl 6-aminohexanoate
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT218849573
Cas No:
常用名:Anemoside A3-methyl 6-aminohexanoate
常用名:Anemoside A3-methyl 6-aminohexanoate
IUPAC:methyl 6-{[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-3a-yl]formamido}hexanoate
IUPAC:methyl 6-{[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-3a-yl]formamido}hexanoate
InChI key:JUYOZROTQMSUOP-PVEPTXAXSA-N

分子式:C48H79NO13
分子量:878.154
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)NCCCCCC(=O)OC)C(C)=C
SMILES:[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)NCCCCCC(=O)OC)C(C)=C

Anemoside A3-methyl 6-aminohexanoate (Compound A3-6) 是从Pulchinenoside C(Anemoside B4)衍生而来的化合物。该化合物通过抑制丙酮酸羧化酶 (pyruvate carboxylase，PC) (IC50为 0.058 μM) ，能够重新编程巨噬细胞功能并缓解DSS诱发的结肠炎，作用机制涉及抑制NF-κB和NLRP3炎症小体通路。此外，Anemoside A3-methyl 6-aminohexanoate与Anemoside B4相比，在体内药代动力学特性上表现为中等。

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